Titlebook: Methods in Reaction Dynamics; Proceedings of the M Werner Jakubetz Conference proceedings 2001 Springer-Verlag Berlin Heidelberg 2001 Compu

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Methods in Reaction Dynamics978-3-642-56511-3Series ISSN 0342-4901 Series E-ISSN 2192-6603

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Quantum reactive scattering: the time-independent approach. I. Principles and early developments,An introduction to the field of time-independent quantum reactive scattering is given, focussing on triatomic (A+BC) systems. Concepts of elastic, inelastic and reactive scattering as well as coordinate systems are discussed and the developments are outlined which led to the first numerically exact calculations for H+H..

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The Reaction Path Method for Chemical Reactions,The reaction path method is a selfcontained approximate theory which allows an analysis of complex chemical reactions and the calculation of state resolved reaction rate-constants using information on gradients and hessians of the nuclear potential energy surface.

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農(nóng)學(xué)

Werner JakubetzIn-depth reviews on computational methods in reaction dynamics.Some topics have never been reviewed in detail before.Includes supplementary material:

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Time dependent quantum theory of reactive molecular collisions,on propagating a prepared wavepacket forward in time using the time dependent Schr?dinger equation. The advantages of the theory lie in the fact that a single time dependent propagation of the wavepacket provides the cross sections over a wide range of energies.

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0342-4901 omputational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.978-3-540-41487-2978-3-642-56511-3Series ISSN 0342-4901 Series E-ISSN 2192-6603

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Reaction Rates,constants are introduced and efficient methods for the description of larger systems are described. Applications are presented for several systems highlighting different aspects of reaction rate calculations. For these examples, different types of approximations are described and discussed.